Publications

Javier E. Alfonso-Ramos, Rebecca M. Neeser, Thijs Stuyver (2024). Repurposing quantum chemical descriptor datasets for on-the-fly generation of informative reaction representations: application to hydrogen atom transfer reactions. Digit. Discov..
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Javier E. Alfonso-Ramos, Carlo Adamo, Éric Brémond, Thijs Stuyver (2024). Improving the reliability of, and confidence in, DFT functional benchmarking through active learning.
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Luis A. Montero-Cabrera, Ana L. Montero-Alejo, Alan Aspuru-Guzik, José M. García De La Vega, Mario Piris, Lourdes A. Díaz-Fernández, Yoana Pérez-Badell, Alberto Guerra-Barroso, Javier E. Alfonso-Ramos, Javier Rodríguez, María E. Fuentes, Carlos M. De Armas (2024). Alternative CNDOL Fockians for fast and accurate description of molecular exciton properties. J. Chem. Phys..
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Maciej Piejko, Javier Emilio Alfonso Ramos, Joseph Moran, Thijs Stuyver (2024). Abiotic ribonucleoside formation in aqueous microdroplets: mechanistic exploration, acidity, and electric field effects.
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Javier E. Alfonso‐Ramos, Ruben Van Lommel, David Hernández‐Castillo, Frank De Proft, Roy González‐Alemán, Erik v. Van Der Eycken, Gerardo M. Ojeda‐Carralero (2023). Origins of the Reactivity in 1,3‐Dipolar Cycloadditions of Acyl Isocyanide Ylides. Eur J Org Chem.
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Nicholas Casetti, Javier E. Alfonso-Ramos, Connor W. Coley, Thijs Stuyver (2023). Combining Molecular Quantum Mechanical Modeling and Machine Learning for Accelerated Reaction Screening and Discovery. Chem. Eur. J..
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Serena Pillitteri, Prabhat Ranjan, Gerardo M. Ojeda-Carralero, Laura Y. Vázquez Amaya, Javier E. Alfonso-Ramos, Erik v. Van Der Eycken, Upendra K. Sharma (2022). Merging dual photoredox/cobalt catalysis and boronic acid (derivatives) activation for the Minisci reaction. Org. Chem. Front..
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Julieta Coro-Bermello, Ernesto R. López-Rodríguez, Javier E. Alfonso-Ramos, Dayana Alonso, Gerardo M. Ojeda-Carralero, Gustavo A. Prado, Elena Moreno-Castillo (2021). Identification of novel thiadiazin derivatives as potentially selective inhibitors towards trypanothione reductase from Trypanosoma cruzi by molecular docking using the numerical index poses ratio Pr and the binding mode analysis. SN Appl. Sci..
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